Density functional: N12SX
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
# | Systems | Stoichiometry | Ref. | without | D3(BJ) | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
1 | f2s-cbh22 | f2s | cbh22 | -1 | 1 | 1 | 57.17 | -1.82 | 0.44 | ||
2 | f2s-ch2 | f2s | ch2 | -1 | 1 | 1 | 91.14 | 0.99 | 1.99 | ||
3 | h2s-cbh22 | h2s | cbh22 | -1 | 1 | 1 | 20.96 | -1.19 | 0.90 | ||
4 | h2s-ch2 | h2s | ch2 | -1 | 1 | 1 | 36.40 | 2.86 | 3.79 | ||
5 | me2s-cbh22 | me2s | cbh22 | -1 | 1 | 1 | 38.99 | -4.19 | -0.61 | ||
6 | me2s-ch2 | me2s | ch2 | -1 | 1 | 1 | 51.74 | 0.29 | 1.97 | ||
7 | nf3-cbh22 | nf3 | cbh22 | -1 | 1 | 1 | 12.31 | 1.21 | 2.84 | ||
8 | nf3-ch2 | nf3 | ch2 | -1 | 1 | 1 | 53.73 | 2.78 | 3.53 | ||
9 | nh3-cbh22 | nh3 | cbh22 | -1 | 1 | 1 | 32.58 | -1.67 | -0.23 | ||
10 | nh3-ch2 | nh3 | ch2 | -1 | 1 | 1 | 28.87 | 0.05 | 0.69 | ||
11 | nme3-cbh22 | nme3 | cbh22 | -1 | 1 | 1 | 42.11 | -9.05 | -5.06 | ||
12 | nme3-ch2 | nme3 | ch2 | -1 | 1 | 1 | 42.81 | -5.70 | -3.74 | ||
13 | pf3-cbh22 | pf3 | cbh22 | -1 | 1 | 1 | 52.28 | -1.75 | 0.89 | ||
14 | pf3-ch2 | pf3 | ch2 | -1 | 1 | 1 | 76.37 | 1.82 | 3.01 | ||
15 | ph3-cbh22 | ph3 | cbh22 | -1 | 1 | 1 | 44.80 | -1.70 | 0.70 | ||
16 | ph3-ch2 | ph3 | ch2 | -1 | 1 | 1 | 60.11 | 1.60 | 2.66 | ||
17 | pme3-cbh22 | pme3 | cbh22 | -1 | 1 | 1 | 66.59 | -4.19 | 0.17 | ||
18 | pme3-ch2 | pme3 | ch2 | -1 | 1 | 1 | 78.00 | -0.14 | 1.91 | ||
MD | -1.10 | 0.88 | |||||||||
MAD | 2.39 | 1.95 | |||||||||
RMSD | 3.23 | 2.42 |